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Showing NP-Card for 1,1'-Thiobis-1-propanethiol (NP0337542)

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Record Information
Version2.0
Created at2024-09-11 11:18:39 UTC
Updated at2024-09-11 11:18:40 UTC
NP-MRD IDNP0337542
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,1'-Thiobis-1-propanethiol
Description1,1'-Thiobis-1-propanethiol belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ). Based on a literature review very few articles have been published on 1,1'-Thiobis-1-propanethiol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337542 (1,1'-Thiobis-1-propanethiol)


  Mrv2104 05262313502D          

  9  8  0  0  0  0            999 V2000
   -0.7149    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for NP0337542 (1,1'-Thiobis-1-propanethiol)

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3D SDF for NP0337542 (1,1'-Thiobis-1-propanethiol)

  Mrv2104 05262313502D          

  9  8  0  0  0  0            999 V2000
   -0.7149    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(S)SC(S)CC

> <INCHI_IDENTIFIER>
InChI=1/C6H14S3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
MPDULAQZHPFPOG-UHFFFAOYNA-N

> <FORMULA>
C6H14S3

> <MOLECULAR_WEIGHT>
182.36

> <EXACT_MASS>
182.025763973

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.59278944780597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1-sulfanylpropyl)sulfanyl]propane-1-thiol

> <JCHEM_LOGP>
3.3154945369999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.871296351675518

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.249306038564534

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
52.3551

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1-sulfanylpropyl)sulfanyl]propane-1-thiol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337542 (1,1'-Thiobis-1-propanethiol)
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PDB for NP0337542 (1,1'-Thiobis-1-propanethiol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.334   0.385   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -0.000   1.155   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.334   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.666   1.155   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -1.334  -1.155   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      -4.001   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.666   1.155   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.334  -1.155   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       4.001   0.385   0.000  0.00  0.00           C+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3                                                       
CONECT    3    2    7    8                                                  
CONECT    4    1    6                                                       
CONECT    5    1                                                            
CONECT    6    4                                                            
CONECT    7    3    9                                                       
CONECT    8    3                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0337542 (1,1'-Thiobis-1-propanethiol)
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SMILES for NP0337542 (1,1'-Thiobis-1-propanethiol)
CCC(S)SC(S)CC
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INCHI for NP0337542 (1,1'-Thiobis-1-propanethiol)
InChI=1/C6H14S3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3
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SynonymsNot Available
Chemical FormulaC6H14S3
Average Mass182.3600 Da
Monoisotopic Mass182.02576 Da
IUPAC Name1-[(1-sulfanylpropyl)sulfanyl]propane-1-thiol
Traditional Name1-[(1-sulfanylpropyl)sulfanyl]propane-1-thiol
CAS Registry NumberNot Available
SMILES
CCC(S)SC(S)CC
InChI Identifier
InChI=1/C6H14S3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3
InChI KeyMPDULAQZHPFPOG-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hemiacetals. These are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentHemiacetals  
Alternative Parents
Substituents
  • Hemiacetal
    • 

  • Dithiohemiacetal
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Alkylthiol
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.32ChemAxon
pKa (Strongest Acidic)9.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.36 m³·mol⁻¹ChemAxon
Polarizability20.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available